(S)-2-Acetamido-5-guanidino-N-((S)-1-oxo-1-((2-oxo-((2-(4-(4-((1-(2-oxo-2-(11-oxo-10,11-dihydro-5H-dibenzo[b,e][1,4]diazepin-5-yl)ethyl)piperidin-4-yl)butyl)piperazin-1-yl)ethyl)amino)ethyl)amino)propan-2-yl)pentanamide tetrakis(trifluoroacetate)

ID: ALA4859378

PubChem CID: 164616462

Max Phase: Preclinical

Molecular Formula: C54H74F15N13O15

Molecular Weight: 860.12

Molecule Type: Unknown

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: C[C@H](NC(=O)[C@H](CCCNC(=N)N)NCCN1CCN(CCCCC2CCN(CC(=O)N3c4ccccc4NC(=O)c4ccccc43)CC2)CC1)C(=O)NC(=O)[C@@H](N)CCCN.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F

Standard InChI: InChI=1S/C44H69N13O5.5C2HF3O2/c1-31(40(59)53-42(61)34(46)12-8-19-45)51-43(62)36(14-9-20-50-44(47)48)49-21-25-55-28-26-54(27-29-55)22-7-6-10-32-17-23-56(24-18-32)30-39(58)57-37-15-4-2-11-33(37)41(60)52-35-13-3-5-16-38(35)57;5*3-2(4,5)1(6)7/h2-5,11,13,15-16,31-32,34,36,49H,6-10,12,14,17-30,45-46H2,1H3,(H,51,62)(H,52,60)(H4,47,48,50)(H,53,59,61);5*(H,6,7)/t31-,34-,36-;;;;;/m0...../s1

Standard InChI Key: IUQOTECUSULCDW-BMCJDKOGSA-N

Molfile:

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M  END

Associated Targets(Human)

CHRM1 Tclin Muscarinic acetylcholine receptors; M1 & M2 (498 Activities)

Discover Target: CHRM1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CHRM1 Tclin Muscarinic acetylcholine receptor M1 (12690 Activities)

Discover Target: CHRM1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CHRM2 Tclin Muscarinic acetylcholine receptor M2 (10671 Activities)

Discover Target: CHRM2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CHRM4 Tclin Muscarinic acetylcholine receptor M4 (6041 Activities)

Discover Target: CHRM4

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CHRM4 Tclin Muscarinic acetylcholine receptor M2 and M4 (224 Activities)

Discover Target: CHRM4

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Natural Product: No	Oral: No	Chemical Probe: No	Parenteral: No
Molecule Type: Unknown	Topical: No	First In Class: No	Black Box: No
Chirality: No	Availability: No	Prodrug: No

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 860.12	Molecular Weight (Monoisotopic): 859.5545	AlogP: 0.85	#Rotatable Bonds: 22
Polar Surface Area: 260.37	Molecular Species: BASE	HBA: 12	HBD: 9
#RO5 Violations: 3	HBA (Lipinski): 18	HBD (Lipinski): 12	#RO5 Violations (Lipinski): 3
CX Acidic pKa: 11.42	CX Basic pKa: 12.03	CX LogP: -0.18	CX LogD: -6.53
Aromatic Rings: 2	Heavy Atoms: 62	QED Weighted: 0.05	Np Likeness Score: -0.27

References

1. Weinhart CG, Wifling D, Schmidt MF, Neu E, Höring C, Clark T, Gmeiner P, Keller M.. (2021) Dibenzodiazepinone-type muscarinic receptor antagonists conjugated to basic peptides: Impact of the linker moiety and unnatural amino acids on M₂R selectivity., 213 [PMID:33571911] [10.1016/j.ejmech.2021.113159]

(S)-2-Acetamido-5-guanidino-N-((S)-1-oxo-1-((2-oxo-((2-(4-(4-((1-(2-oxo-2-(11-oxo-10,11-dihydro-5H-dibenzo[b,e][1,4]diazepin-5-yl)ethyl)piperidin-4-yl)butyl)piperazin-1-yl)ethyl)amino)ethyl)amino)propan-2-yl)pentanamide tetrakis(trifluoroacetate)

Names and Identifiers

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source